Hi Blaine,
Instead of adding 180 degrees, try multiplying the phase by -1. That should do it.
All the best,
Tom T
________________________________
From: phenixbb-bounces at phenix-online.org [phenixbb-bounces at phenix-online.org] on behalf of Mooers, Blaine H.M. (HSC) [Blaine-Mooers at ouhsc.edu]
Sent: Thursday, April 19, 2012 12:58 PM
To: PHENIX user mailing list
Subject: Re: [phenixbb] inverting a set of phase angles
Hi Tom,
(3) is what I am after. I want to calculate the mean phase error between the phases for the correct hand and a reference set of phases so the
phases are of interest here.
I thought I only had to shift the phases by 180 degrees to invert the hand. The resulting map looks much
poorer. The space group is R32 (the H setting). My fortran jiffy is listed below.
Best regards,
Blaine
real fobs,fom
integer h,k,l, phs, nnphs, dphs
C
open(unit=5,FILE='711pat.phs')
open(unit=6,FILE='711_inverted.phs')
3 FORMAT(3i4,F8.2,F8.4,I5)
4 FORMAT(3i4,F8.2,F8.4,I5)
5 FORMAT(3i4,F8.2,F8.4,F8.1)
11 read(5,3,end=9999) h,k,l,fobs,fom,dphs
if ((dphs.eq.0).OR.(dphs.eq.360)) then
nnphs=180
elseif (dphs.eq.180) then
nnphs=0
elseif ((dphs.gt.0).AND.(dphs.lt.180)) then
nnphs = dphs + 180
elseif ((dphs.gt.180).AND.(dphs.lt.360))then
nnphs = dphs - 180
endif
write(6,4) h,k,l,fobs,fom,nnphs
goto 11
9999 continue
end
On Apr 19, 2012, at 12:42 PM, Terwilliger, Thomas C wrote:
Hi Blaine,
I don't think we have any tool that will do this in a general way, no. I can think of several possibilities of what you might want to do:
(1) Change phases corresponding to swapping all anomalous differences. I think that this is not possible without having access to the original data and sites because the phases come partly from anomalous differences and partly from the heavy-atom substructure.
(2) Change phases corresponding to inverting heavy-atom substructure. This is done automatically in Phaser when you run SAD phasing (it can output both sets of phases).
(3) Change phases corresponding to inverting the structure. This one is easy but doesn't seem likely to be interesting or useful.
Would you be wanting one of these or something else?
All the best,
Tom T
________________________________
From: phenixbb-bounces at phenix-online.org<mailto:phenixbb-bounces at phenix-online.org> [phenixbb-bounces at phenix-online.org] on behalf of Mooers, Blaine H.M. (HSC) [Blaine-Mooers at ouhsc.edu]
Sent: Thursday, April 19, 2012 10:53 AM
To: phenixbb at phenix-online.org<mailto:phenixbb at phenix-online.org>
Subject: [phenixbb] inverting a set of phase angles
Does phenix have a reflection file utility for correctly inverting a set of phase angles?
Blaine Mooers
Assistant Professor
Department of Biochemistry and Molecular Biology
University of Oklahoma Health Sciences Center
S.L. Young Biomedical Research Center Rm. 466
Letter address: Shipping address:
P.O. Box 26901, BRC 466 975 NE 10th Street, BRC 466
Oklahoma City, OK 73190 Oklahoma City, OK 73104-5419
office: (405) 271-8300 lab: (405) 271-8313 fax: (405) 271-3910
e-mail: blaine-mooers at ouhsc.edu<mailto:blaine-mooers at ouhsc.edu>
webpage: http://www.oumedicine.com/department-of-biochemistry-and-molecular-biology/general-program-info/faculty/blaine-mooers-ph-d-
_______________________________________________
phenixbb mailing list
phenixbb at phenix-online.org<mailto:phenixbb at phenix-online.org>
http://phenix-online.org/mailman/listinfo/phenixbb
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20120419/e3d3045e/attachment.htm>